CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34881_p0 (11320)

Formula C₂₉H₃₁NO₂

MW 425.57

InChIKey JEYWNNAZDLFBFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.013

PSA 21.7

MR 135.674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.59132

PM7_Total_Energy_ev -4755.99035

PM7_Electronic_Energy_ev -42954.2498

PM7_Dipole_Debye 1.89474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 462.63

PM7_COSMO_Volue_cubic_ang 544.26

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.10005822906641

OPENEYE_Name 1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine

SMILES c1ccc(cc1)C2=C(c3ccc(cc3CC2)OC)c4ccc(cc4)OCCN5CCCC5

Canonical_SMILES COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1

InChI 1/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3

InChI_3D 1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3

AuxInfo 1/0/N:27,1,2,3,23,24,4,5,6,7,21,9,10,11,22,8,25,26,28,29,12,14,13,16,17,18,20,15,19,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s13s15;s14d19;s16;s20s21;;s23;s23;s24;;;s28;s25s26s28;s18s27;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:2.0029,9.4352,0;2.0015,8.4351,0;2.8667,9.939,0;2.8728,7.9339,0;3.738,9.4377,0;3.1054,5.0518,0;2.2356,6.553,0;5.4862,5.4275,0;2.2357,4.5478,0;1.3659,6.0491,0;6.352,4.926,0;7.2266,6.4356,0;3.101,6.0518,0;3.7455,8.4326,0;5.4813,6.4292,0;6.3522,6.9321,0;1.3615,5.0439,0;7.2222,5.4301,0;4.6152,6.9291,0;4.6122,7.934,0;6.3569,7.935,0;5.4832,8.4369,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.086,3.9288,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;8.0875,4.9288,0;.4962,4.5426,0;1.5695,9.6845,0;1.5685,8.1851,0;2.8652,10.439,0;2.8721,7.4339,0;4.1699,9.6897,0;3.5392,4.8031,0;2.2356,7.053,0;5.0536,5.1768,0;2.2379,4.0478,0;.9332,6.2997,0;6.352,4.426,0;7.6593,6.6863,0;6.8491,7.8469,0;6.528,8.4048,0;5.804,8.8204,0;5.1615,8.8197,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.586,3.9296,0;8.586,3.9281,0;8.0853,3.4288,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates ChEBI34881_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.sdf

Formula	C₂₉H₃₁NO₂
MW	425.57
InChIKey	JEYWNNAZDLFBFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.013
PSA	21.7
MR	135.674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.59132
PM7_Total_Energy_ev	-4755.99035
PM7_Electronic_Energy_ev	-42954.2498
PM7_Dipole_Debye	1.89474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	462.63
PM7_COSMO_Volue_cubic_ang	544.26
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.10005822906641
OPENEYE_Name	1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2=C(c3ccc(cc3CC2)OC)c4ccc(cc4)OCCN5CCCC5
Canonical_SMILES	COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
InChI	1/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
InChI_3D	1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
AuxInfo	1/0/N:27,1,2,3,23,24,4,5,6,7,21,9,10,11,22,8,25,26,28,29,12,14,13,16,17,18,20,15,19,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;s13s15;s14d19;s16;s20s21;;s23;s23;s24;;;s28;s25s26s28;s18s27;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:2.0029,9.4352,0;2.0015,8.4351,0;2.8667,9.939,0;2.8728,7.9339,0;3.738,9.4377,0;3.1054,5.0518,0;2.2356,6.553,0;5.4862,5.4275,0;2.2357,4.5478,0;1.3659,6.0491,0;6.352,4.926,0;7.2266,6.4356,0;3.101,6.0518,0;3.7455,8.4326,0;5.4813,6.4292,0;6.3522,6.9321,0;1.3615,5.0439,0;7.2222,5.4301,0;4.6152,6.9291,0;4.6122,7.934,0;6.3569,7.935,0;5.4832,8.4369,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.086,3.9288,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;8.0875,4.9288,0;.4962,4.5426,0;1.5695,9.6845,0;1.5685,8.1851,0;2.8652,10.439,0;2.8721,7.4339,0;4.1699,9.6897,0;3.5392,4.8031,0;2.2356,7.053,0;5.0536,5.1768,0;2.2379,4.0478,0;.9332,6.2997,0;6.352,4.426,0;7.6593,6.6863,0;6.8491,7.8469,0;6.528,8.4048,0;5.804,8.8204,0;5.1615,8.8197,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.586,3.9296,0;8.586,3.9281,0;8.0853,3.4288,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	ChEBI34881_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34881_p0.sdf